[(3R,4R)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 575532
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2C[C@@H](O[C@@H](C2)C)C)cc(no1)C1CC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1onc(c1)C1CC1
• InChI: InChI=1S/C19H29N3O4/c1-12-6-21(7-13(2)25-12)8-15-9-22(10-16(15)11-23)19(24)18-5-17(20-26-18)14-3-4-14/h5,12-16,23H,3-4,6-11H2,1-2H3/t12-,13+,15-,16-/m1/s1
• InChIKey: ZOBCBWRTDJRYRW-OCVGTWLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• Synonyms: ((3R*,4R*)-1-[(3-cyclopropylisoxazol-5-yl)carbonyl]-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417322
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9699055
• LogD (pH = 7.4): -0.28883934
• Log P: 0.13584663
• Molar Refractivity: 98.0229 cm^3
• Polarizability: 37.40817 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.3
• LOG S: -2.05
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 5